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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL557652
CHEMBL557652
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H18F2N2O4S

Additional synonyms for CHEMBL557652 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1OCCO)C(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2
Standard InChI InChI=1S/C20H18F2N2O4S/c1-27-17-5-3-13(10-18(17)28-7-6-25)19 ...
Download InChI
Standard InChI Key MPKPTRVJTRZSTE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL557652

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
420.4 420.0955 3.64 8 80.68 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.2 2.36 3.59 3.19 3 29 0.58

Structural Alerts

There are 1 structural alerts for CHEMBL557652. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MPKPTRVJTRZSTE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL557652



BindingDB 50296530
Brenda 26507
PubChem 45272625

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/MPKPTRVJTRZSTE-UHFFFAOYSA-N spacer
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